N-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-3-carboxamide

C17H17N5O3 — CID 3478213

IUPACN-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-3-carboxamide
SMILESO=C(NN=Cc1cc([N+](=O)[O-])ccc1N1CCCC1)c1cccnc1
InChIInChI=1S/C17H17N5O3/c23-17(13-4-3-7-18-11-13)20-19-12-14-10-15(22(24)25)5-6-16(14)21-8-1-2-9-21/h3-7,10-12H,1-2,8-9H2,(H,20,23)
InChIKeyXYVNCQYGKGAMKX-UHFFFAOYSA-N
MW339.36 g/mol
LogP2.35
Rot. Bonds5

About N-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-3-carboxamide

N-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-3-carboxamide (PubChem CID 3478213) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is N-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-3-carboxamide
PubChem CID3478213
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC NameN-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-3-carboxamide
SMILESO=C(NN=Cc1cc([N+](=O)[O-])ccc1N1CCCC1)c1cccnc1
InChIInChI=1S/C17H17N5O3/c23-17(13-4-3-7-18-11-13)20-19-12-14-10-15(22(24)25)5-6-16(14)21-8-1-2-9-21/h3-7,10-12H,1-2,8-9H2,(H,20,23)
InChIKeyXYVNCQYGKGAMKX-UHFFFAOYSA-N
XLogP2.35
TPSA100.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]benzamide
CID 2824719
N-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-3-carboxamide
CID 4836900
N-[(2-fluoro-5-nitrophenyl)methylideneamino]pyridine-3-carboxamide
CID 830822
N-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]pyridine-4-carboxamide
CID 3939730
[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]thiourea
CID 3604814
N-[(Z)-(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]-2-phenylacetamide
CID 126013378
[(E)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]thiourea
CID 98005259
N-[(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]pyridine-3-carboxamide
CID 3328921
N-[(Z)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-3-carboxamide
CID 126107154
2-[(E)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-4-nitrophenolate
CID 6887735
2-(2-methoxyphenoxy)-N-[(Z)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]acetamide
CID 126002244
N-[(E)-[2-[butyl(ethyl)amino]-5-nitrophenyl]methylideneamino]pyridine-3-carboxamide
CID 46501939

Frequently Asked Questions

What is the IUPAC name of N-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-3-carboxamide?
The IUPAC name of N-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-3-carboxamide (CID 3478213) is N-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-3-carboxamide.
What is the SMILES notation for N-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-3-carboxamide?
The canonical SMILES for N-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-3-carboxamide is O=C(NN=Cc1cc([N+](=O)[O-])ccc1N1CCCC1)c1cccnc1.
What is the InChIKey of N-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-3-carboxamide?
The InChIKey is XYVNCQYGKGAMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3/c23-17(13-4-3-7-18-11-13)20-19-12-14-10-15(22(24)25)5-6-16(14)21-8-1-2-9-21/h3-7,10-12H,1-2,8-9H2,(H,20,23).
What are the key properties of N-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-3-carboxamide?
N-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-3-carboxamide has a molecular weight of 339.36 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-3-carboxamide is sourced from PubChem (CID 3478213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).